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All results from a given calculation for GeO (Germanium monoxide)

using model chemistry: B3LYPultrafine/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at B3LYPultrafine/6-31G*
 hartrees
Energy at 0K-2150.202047
Energy at 298.15K 
HF Energy-2150.202047
Nuclear repulsion energy82.271936
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3LYPultrafine/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 976 935 36.95 16.33 0.27 0.43

Unscaled Zero Point Vibrational Energy (zpe) 488.2 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 467.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B3LYPultrafine/6-31G*
B
0.47283

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.329
O2 0.000 0.000 -1.317

Atom - Atom Distances (Å)
  Ge1 O2
Ge11.6466
O21.6466

picture of Germanium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.543      
2 O -0.543      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 3.032 3.032
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.452 0.000 0.000
y 0.000 -20.452 0.000
z 0.000 0.000 -25.904
Traceless
 xyz
x 2.726 0.000 0.000
y 0.000 2.726 0.000
z 0.000 0.000 -5.452
Polar
3z2-r2-10.904
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.414 0.000 0.000
y 0.000 3.414 0.000
z 0.000 0.000 4.674


<r2> (average value of r2) Å2
<r2> 31.262
(<r2>)1/2 5.591